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| SMILES: | O(Cc1ccccc1)C(=O)C([NH2+]C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)C(C) C |
| InChI: | InChI=1/C27H41NO2/c1-21(2)12-10-13-23(5)14-11-15-24(6)18-19-28-26(22(3)4)27(29)30-20-25-16-8-7-9-17-25/h7-9,12,14,16-18,22,26,28H,10-11,13,15,19-20H2,1-6H3/p+1/b23-14+,24-18+/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.5493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.638 g/mol | logS: -7.10466 | SlogP: 6.0034 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.036749 | Sterimol/B1: 3.32938 | Sterimol/B2: 3.98043 | Sterimol/B3: 4.38129 | |||
| Sterimol/B4: 8.28208 | Sterimol/L: 25.2576 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 845.044 | Positive charged surface: 585.232 | Negative charged surface: 259.812 | Volume: 475.75 | |||
| Hydrophobic surface: 739.329 | Hydrophilic surface: 105.715 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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